============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 2 1.000 -2.071 5.030 4.482 -99.200 -91.000 TYR 8 0.840 0.999 6.088 -9.292 -99.200 -91.000 HIS 11 0.900 3.851 -0.673 -6.222 -99.200 -91.000 HIS 13 0.900 1.201 4.416 2.689 -99.200 -91.000 TYR 24 0.840 -2.376 -6.601 -1.204 -99.200 -91.000 TRP 28 1.040 -11.419 -0.850 7.899 -99.200 -91.000 TRP6 28 1.020 -12.349 1.112 6.883 -99.200 -91.000 HIS 29 0.900 -14.700 -1.861 5.776 -99.200 -91.000 TYR 36 0.840 4.206 -6.611 -2.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjnA13 GLY 1 HA2 -0.19 -0.10 0.19 -0.51 4.01 3.40 1fjnA13 GLY 1 HA3 -0.39 -0.03 0.14 -0.51 4.01 3.22 1fjnA13 PHE 2 H -0.57 0.09 0.08 -0.55 8.34 7.38 1fjnA13 PHE 2 HA -0.21 -0.01 0.27 -0.75 4.62 3.91 1fjnA13 PHE 2 HB2 -0.18 0.25 -0.08 -0.04 3.15 3.10 1fjnA13 PHE 2 HB3 -0.39 -0.00 0.13 -0.04 3.06 2.75 1fjnA13 PHE 2 HD2 -0.40 -0.01 -0.06 -0.04 7.28 6.77 1fjnA13 PHE 2 HE2 -0.18 -0.01 -0.02 -0.04 7.38 7.14 1fjnA13 PHE 2 HZ -0.11 -0.00 -0.02 -0.04 7.32 7.15 1fjnA13 GLY 3 H -0.03 0.00 -0.25 -0.55 8.43 7.60 1fjnA13 GLY 3 HA2 0.03 -0.01 0.24 -0.51 4.01 3.76 1fjnA13 GLY 3 HA3 0.04 -0.03 0.35 -0.51 4.01 3.87 1fjnA13 CYS 4 H 0.04 0.09 -0.12 -0.55 8.50 7.96 1fjnA13 CYS 4 HA 0.08 0.12 0.83 -0.75 4.58 4.86 1fjnA13 CYS 4 HB2 0.08 0.28 0.11 -0.04 2.97 3.39 1fjnA13 CYS 4 HB3 0.10 0.03 0.10 -0.04 2.97 3.17 1fjnA13 PRO 5 HA 0.09 0.19 0.35 -0.51 4.44 4.57 1fjnA13 PRO 5 HB2 0.08 -0.07 0.17 -0.04 2.28 2.42 1fjnA13 PRO 5 HB3 0.08 0.30 0.21 -0.04 2.02 2.57 1fjnA13 PRO 5 HG2 0.06 -0.05 0.03 -0.04 2.03 2.02 1fjnA13 PRO 5 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 1fjnA13 PRO 5 HD2 0.05 0.00 0.18 -0.04 3.68 3.88 1fjnA13 PRO 5 HD3 0.06 0.14 0.27 -0.04 3.65 4.08 1fjnA13 ASN 6 H 0.07 0.05 -0.28 -0.55 8.53 7.82 1fjnA13 ASN 6 HA 0.09 -0.03 0.41 -0.75 4.76 4.47 1fjnA13 ASN 6 HB2 0.08 0.03 -0.01 -0.04 2.88 2.93 1fjnA13 ASN 6 HB3 0.09 0.24 0.12 -0.04 2.79 3.19 1fjnA13 ASN 6 HD21 0.08 0.08 0.03 -0.04 7.03 7.17 1fjnA13 ASN 6 HD22 0.11 0.00 0.05 -0.04 7.74 7.86 1fjnA13 ASN 7 H 0.12 0.09 0.27 -0.55 8.53 8.46 1fjnA13 ASN 7 HA 0.15 0.17 0.64 -0.75 4.76 4.96 1fjnA13 ASN 7 HB2 0.12 -0.07 0.23 -0.04 2.88 3.12 1fjnA13 ASN 7 HB3 0.15 0.04 0.07 -0.04 2.79 3.01 1fjnA13 ASN 7 HD21 0.09 -0.07 0.13 -0.04 7.03 7.14 1fjnA13 ASN 7 HD22 0.09 0.04 0.08 -0.04 7.74 7.91 1fjnA13 TYR 8 H 0.21 0.06 0.10 -0.55 8.29 8.11 1fjnA13 TYR 8 HA 0.06 0.12 0.45 -0.75 4.56 4.44 1fjnA13 TYR 8 HB2 0.02 0.04 0.13 -0.04 3.06 3.21 1fjnA13 TYR 8 HB3 0.04 -0.06 0.15 -0.04 2.98 3.06 1fjnA13 TYR 8 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.10 1fjnA13 TYR 8 HE2 0.02 0.02 -0.04 -0.04 6.85 6.82 1fjnA13 GLN 9 H 0.12 0.02 -0.17 -0.55 8.47 7.89 1fjnA13 GLN 9 HA -0.27 0.02 0.36 -0.75 4.36 3.72 1fjnA13 GLN 9 HB2 0.05 0.24 0.17 -0.04 2.15 2.58 1fjnA13 GLN 9 HB3 0.02 0.02 0.00 -0.04 2.02 2.03 1fjnA13 GLN 9 HG2 0.17 -0.12 0.04 -0.04 2.40 2.45 1fjnA13 GLN 9 HG3 0.09 0.00 0.02 -0.04 2.39 2.46 1fjnA13 GLN 9 HE21 0.37 -0.04 -0.04 -0.04 6.97 7.22 1fjnA13 GLN 9 HE22 0.18 0.03 -0.04 -0.04 7.69 7.82 1fjnA13 CYS 10 H 0.06 0.24 -0.36 -0.55 8.50 7.89 1fjnA13 CYS 10 HA 0.09 0.19 0.36 -0.75 4.58 4.46 1fjnA13 CYS 10 HB2 0.09 0.27 -0.02 -0.04 2.97 3.27 1fjnA13 CYS 10 HB3 0.10 -0.03 0.01 -0.04 2.97 3.01 1fjnA13 HIS 11 H 0.11 0.58 -0.25 -0.55 8.41 8.31 1fjnA13 HIS 11 HA -0.03 -0.06 0.37 -0.75 4.63 4.15 1fjnA13 HIS 11 HB2 0.05 0.18 0.21 -0.04 3.26 3.67 1fjnA13 HIS 11 HB3 -0.02 0.02 0.17 -0.04 3.20 3.32 1fjnA13 HIS 11 HD2 0.12 0.10 0.14 -0.04 6.97 7.29 1fjnA13 HIS 11 HE1 0.04 0.16 0.10 -0.04 7.75 8.01 1fjnA13 ARG 12 H -0.12 0.65 -0.12 -0.55 8.46 8.32 1fjnA13 ARG 12 HA -0.03 0.00 0.38 -0.75 4.34 3.93 1fjnA13 ARG 12 HB2 -0.52 0.08 0.13 -0.04 1.90 1.56 1fjnA13 ARG 12 HB3 -0.15 0.06 0.02 -0.04 1.80 1.69 1fjnA13 ARG 12 HG2 -0.05 -0.02 0.03 -0.04 1.67 1.59 1fjnA13 ARG 12 HG3 -0.09 -0.03 0.03 -0.04 1.67 1.54 1fjnA13 ARG 12 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1fjnA13 ARG 12 HD3 -0.10 0.01 -0.04 -0.04 3.22 3.05 1fjnA13 HIS 13 H 0.01 0.53 -0.31 -0.55 8.41 8.10 1fjnA13 HIS 13 HA -0.10 -0.04 0.37 -0.75 4.63 4.11 1fjnA13 HIS 13 HB2 -0.02 -0.04 0.09 -0.04 3.26 3.25 1fjnA13 HIS 13 HB3 -0.13 0.22 0.14 -0.04 3.20 3.39 1fjnA13 HIS 13 HD2 -0.54 0.03 -0.11 -0.04 6.97 6.31 1fjnA13 HIS 13 HE1 -0.48 -0.03 -0.03 -0.04 7.75 7.16 1fjnA13 CYS 14 H -0.18 0.47 -0.30 -0.55 8.50 7.94 1fjnA13 CYS 14 HA -0.47 0.01 0.33 -0.75 4.58 3.69 1fjnA13 CYS 14 HB2 -0.39 0.07 -0.18 -0.04 2.97 2.43 1fjnA13 CYS 14 HB3 -0.41 0.03 -0.27 -0.04 2.97 2.28 1fjnA13 LYS 15 H -0.18 0.41 -0.35 -0.55 8.42 7.75 1fjnA13 LYS 15 HA -0.12 0.06 0.28 -0.75 4.32 3.79 1fjnA13 LYS 15 HB2 -0.03 0.08 0.18 -0.04 1.87 2.05 1fjnA13 LYS 15 HB3 -0.01 -0.08 -0.02 -0.04 1.79 1.64 1fjnA13 LYS 15 HG2 -0.00 0.15 -0.00 -0.04 1.46 1.56 1fjnA13 LYS 15 HG3 0.14 0.14 -0.09 -0.04 1.46 1.62 1fjnA13 LYS 15 HD2 0.18 -0.10 -0.05 -0.04 1.69 1.68 1fjnA13 LYS 15 HD3 0.07 -0.03 -0.00 -0.04 1.68 1.67 1fjnA13 LYS 15 HE2 0.23 0.31 0.10 -0.04 2.99 3.60 1fjnA13 LYS 15 HE3 0.19 -0.11 0.02 -0.04 2.99 3.05 1fjnA13 SER 16 H -0.13 0.47 -0.17 -0.55 8.46 8.09 1fjnA13 SER 16 HA -0.07 -0.04 0.34 -0.75 4.49 3.97 1fjnA13 SER 16 HB2 -0.06 -0.09 0.03 -0.04 3.95 3.78 1fjnA13 SER 16 HB3 -0.05 -0.07 0.08 -0.04 3.93 3.85 1fjnA13 ILE 17 H -0.26 0.20 -0.64 -0.55 8.25 7.00 1fjnA13 ILE 17 HA -0.16 -0.02 0.47 -0.75 4.18 3.72 1fjnA13 ILE 17 HB -0.30 0.16 0.06 -0.04 1.89 1.78 1fjnA13 ILE 17 HG12 -0.31 -0.09 -0.01 -0.04 1.49 1.04 1fjnA13 ILE 17 HG13 -0.48 0.05 -0.00 -0.04 1.21 0.74 1fjnA13 ILE 17 HG23 -0.17 -0.01 -0.16 -0.04 0.93 0.55 1fjnA13 ILE 17 HD13 -0.82 -0.05 -0.08 -0.04 0.88 -0.11 1fjnA13 PRO 18 HA -0.06 0.09 0.51 -0.51 4.44 4.47 1fjnA13 PRO 18 HB2 -0.04 -0.03 0.01 -0.04 2.28 2.18 1fjnA13 PRO 18 HB3 -0.05 0.03 0.12 -0.04 2.02 2.08 1fjnA13 PRO 18 HG2 -0.06 -0.02 0.10 -0.04 2.03 2.02 1fjnA13 PRO 18 HG3 -0.05 0.01 0.11 -0.04 2.03 2.06 1fjnA13 PRO 18 HD2 -0.10 0.03 0.21 -0.04 3.68 3.79 1fjnA13 PRO 18 HD3 -0.08 0.25 0.30 -0.04 3.65 4.08 1fjnA13 GLY 19 H -0.05 0.14 0.23 -0.55 8.43 8.20 1fjnA13 GLY 19 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 1fjnA13 GLY 19 HA3 -0.04 0.11 0.66 -0.51 4.01 4.22 1fjnA13 ARG 20 H -0.07 0.21 0.12 -0.55 8.46 8.17 1fjnA13 ARG 20 HA -0.07 -0.02 0.70 -0.75 4.34 4.20 1fjnA13 ARG 20 HB2 -0.17 0.19 -0.32 -0.04 1.90 1.56 1fjnA13 ARG 20 HB3 -0.25 -0.03 -0.07 -0.04 1.80 1.40 1fjnA13 ARG 20 HG2 -0.23 -0.17 -0.34 -0.04 1.67 0.89 1fjnA13 ARG 20 HG3 -0.10 -0.01 -0.44 -0.04 1.67 1.08 1fjnA13 ARG 20 HD2 -0.11 0.03 -0.73 -0.04 3.22 2.37 1fjnA13 ARG 20 HD3 -0.17 -0.03 -0.26 -0.04 3.22 2.72 1fjnA13 CYS 21 H -0.19 0.27 0.20 -0.55 8.50 8.23 1fjnA13 CYS 21 HA -0.02 0.22 0.93 -0.75 4.58 4.95 1fjnA13 CYS 21 HB2 0.11 -0.03 -0.01 -0.04 2.97 3.00 1fjnA13 CYS 21 HB3 0.15 -0.02 -0.04 -0.04 2.97 3.02 1fjnA13 GLY 22 H -0.55 0.08 0.23 -0.55 8.43 7.65 1fjnA13 GLY 22 HA2 -0.96 0.24 0.73 -0.51 4.01 3.52 1fjnA13 GLY 22 HA3 -0.19 -0.02 0.33 -0.51 4.01 3.61 1fjnA13 GLY 23 H -0.52 0.24 0.22 -0.55 8.43 7.82 1fjnA13 GLY 23 HA2 -0.24 0.16 0.60 -0.51 4.01 4.02 1fjnA13 GLY 23 HA3 -0.30 0.06 0.19 -0.51 4.01 3.45 1fjnA13 TYR 24 H -0.26 0.57 0.21 -0.55 8.29 8.26 1fjnA13 TYR 24 HA 0.09 0.11 0.63 -0.75 4.56 4.64 1fjnA13 TYR 24 HB2 0.10 0.00 0.04 -0.04 3.06 3.16 1fjnA13 TYR 24 HB3 0.15 0.03 -0.18 -0.04 2.98 2.94 1fjnA13 TYR 24 HD2 0.18 0.03 -0.34 -0.04 7.15 6.98 1fjnA13 TYR 24 HE2 0.14 -0.04 -0.13 -0.04 6.85 6.78 1fjnA13 CYS 25 H 0.21 0.16 0.07 -0.55 8.50 8.39 1fjnA13 CYS 25 HA 0.02 0.34 0.51 -0.75 4.58 4.70 1fjnA13 CYS 25 HB2 0.13 -0.02 0.17 -0.04 2.97 3.21 1fjnA13 CYS 25 HB3 0.11 0.20 -0.25 -0.04 2.97 2.99 1fjnA13 GLY 26 H -0.03 0.70 0.22 -0.55 8.43 8.78 1fjnA13 GLY 26 HA2 0.14 -0.06 0.47 -0.51 4.01 4.06 1fjnA13 GLY 26 HA3 0.28 0.08 0.24 -0.51 4.01 4.10 1fjnA13 GLY 27 H 0.09 0.12 0.01 -0.55 8.43 8.10 1fjnA13 GLY 27 HA2 0.07 0.08 0.36 -0.51 4.01 4.01 1fjnA13 GLY 27 HA3 0.08 0.25 0.88 -0.51 4.01 4.71 1fjnA13 TRP 28 H 0.20 0.22 -0.06 -0.55 7.97 7.78 1fjnA13 TRP 28 HA -0.28 0.19 0.68 -0.75 4.62 4.45 1fjnA13 TRP 28 HB2 -0.11 0.05 0.08 -0.04 3.23 3.20 1fjnA13 TRP 28 HB3 -0.10 -0.03 0.16 -0.04 3.23 3.22 1fjnA13 TRP 28 HD1 -0.20 0.01 -0.00 -0.04 7.22 6.98 1fjnA13 TRP 28 HE1 -0.09 0.01 -0.02 -0.04 10.20 10.06 1fjnA13 TRP 28 HE3 -0.02 -0.07 -0.05 -0.04 7.59 7.42 1fjnA13 TRP 28 HZ2 0.12 -0.00 -0.03 -0.04 7.44 7.49 1fjnA13 TRP 28 HZ3 0.07 0.06 -0.05 -0.04 7.13 7.17 1fjnA13 TRP 28 HH2 0.10 0.01 -0.03 -0.04 7.19 7.22 1fjnA13 HIS 29 H -0.33 0.38 0.13 -0.55 8.41 8.04 1fjnA13 HIS 29 HA -0.21 0.06 0.28 -0.75 4.63 4.01 1fjnA13 HIS 29 HB2 -0.53 0.19 -0.01 -0.04 3.26 2.87 1fjnA13 HIS 29 HB3 -0.35 0.03 0.13 -0.04 3.20 2.97 1fjnA13 HIS 29 HD2 -0.38 0.02 0.07 -0.04 6.97 6.63 1fjnA13 HIS 29 HE1 -0.72 0.02 -0.04 -0.04 7.75 6.96 1fjnA13 ARG 30 H 0.05 -0.06 -0.60 -0.55 8.46 7.30 1fjnA13 ARG 30 HA 0.10 -0.09 -0.02 -0.75 4.34 3.58 1fjnA13 ARG 30 HB2 0.06 -0.10 -0.18 -0.04 1.90 1.64 1fjnA13 ARG 30 HB3 0.06 0.24 0.03 -0.04 1.80 2.09 1fjnA13 ARG 30 HG2 0.09 -0.03 0.17 -0.04 1.67 1.86 1fjnA13 ARG 30 HG3 0.12 0.29 0.06 -0.04 1.67 2.10 1fjnA13 ARG 30 HD2 0.08 -0.03 0.05 -0.04 3.22 3.27 1fjnA13 ARG 30 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 1fjnA13 LEU 31 H 0.19 0.15 -0.58 -0.55 8.37 7.59 1fjnA13 LEU 31 HA 0.15 0.13 0.73 -0.75 4.35 4.61 1fjnA13 LEU 31 HB2 0.65 0.07 -0.00 -0.04 1.64 2.32 1fjnA13 LEU 31 HB3 0.29 0.13 0.02 -0.04 1.64 2.04 1fjnA13 LEU 31 HG 0.15 0.22 -0.44 -0.04 1.64 1.52 1fjnA13 LEU 31 HD13 0.22 -0.04 -0.04 -0.04 0.93 1.03 1fjnA13 LEU 31 HD23 0.12 -0.02 -0.14 -0.04 0.89 0.81 1fjnA13 ARG 32 H 0.20 -0.23 -0.09 -0.55 8.46 7.79 1fjnA13 ARG 32 HA 0.14 0.19 0.57 -0.75 4.34 4.48 1fjnA13 ARG 32 HB2 0.20 -0.12 0.09 -0.04 1.90 2.02 1fjnA13 ARG 32 HB3 0.08 0.05 -0.04 -0.04 1.80 1.84 1fjnA13 ARG 32 HG2 0.10 0.03 0.05 -0.04 1.67 1.81 1fjnA13 ARG 32 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.63 1fjnA13 ARG 32 HD2 0.02 -0.05 -0.10 -0.04 3.22 3.04 1fjnA13 ARG 32 HD3 -0.00 0.09 -0.50 -0.04 3.22 2.76 1fjnA13 CYS 33 H 0.19 0.14 0.05 -0.55 8.50 8.32 1fjnA13 CYS 33 HA -0.04 0.17 0.51 -0.75 4.58 4.47 1fjnA13 CYS 33 HB2 0.03 -0.06 0.09 -0.04 2.97 2.99 1fjnA13 CYS 33 HB3 0.01 -0.00 -0.09 -0.04 2.97 2.85 1fjnA13 THR 34 H -0.39 0.76 0.35 -0.55 8.28 8.45 1fjnA13 THR 34 HA -0.17 0.08 0.75 -0.75 4.39 4.29 1fjnA13 THR 34 HB -1.16 -0.03 0.20 -0.04 4.32 3.29 1fjnA13 THR 34 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.07 1fjnA13 CYS 35 H -0.17 0.18 0.19 -0.55 8.50 8.16 1fjnA13 CYS 35 HA -0.40 0.15 1.00 -0.75 4.58 4.58 1fjnA13 CYS 35 HB2 -0.23 -0.02 -0.02 -0.04 2.97 2.67 1fjnA13 CYS 35 HB3 -0.37 0.13 0.07 -0.04 2.97 2.76 1fjnA13 TYR 36 H -1.03 0.37 0.25 -0.55 8.29 7.32 1fjnA13 TYR 36 HA -0.00 0.16 0.95 -0.75 4.56 4.91 1fjnA13 TYR 36 HB2 0.02 0.08 -0.01 -0.04 3.06 3.11 1fjnA13 TYR 36 HB3 0.06 0.00 -0.02 -0.04 2.98 2.98 1fjnA13 TYR 36 HD2 0.11 0.07 -0.14 -0.04 7.15 7.15 1fjnA13 TYR 36 HE2 0.13 0.00 -0.12 -0.04 6.85 6.83 1fjnA13 ARG 37 H 0.09 0.08 0.15 -0.55 8.46 8.23 1fjnA13 ARG 37 HA -0.00 0.37 0.55 -0.75 4.34 4.50 1fjnA13 ARG 37 HB2 0.04 -0.10 0.09 -0.04 1.90 1.90 1fjnA13 ARG 37 HB3 0.02 0.05 -0.04 -0.04 1.80 1.78 1fjnA13 ARG 37 HG2 -0.01 0.18 0.12 -0.04 1.67 1.93 1fjnA13 ARG 37 HG3 0.00 -0.05 0.10 -0.04 1.67 1.68 1fjnA13 ARG 37 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 1fjnA13 ARG 37 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1fjnA13 CYS 38 H 0.01 0.22 -0.07 -0.55 8.50 8.11 1fjnA13 CYS 38 HA 0.09 0.03 0.63 -0.75 4.58 4.58 1fjnA13 CYS 38 HB2 0.02 0.00 -0.42 -0.04 2.97 2.52 1fjnA13 CYS 38 HB3 0.02 0.04 -0.02 -0.04 2.97 2.97 1fjnA13 GLY 39 H 0.05 0.12 0.04 -0.55 8.43 8.08 1fjnA13 GLY 39 HA2 0.02 0.19 0.44 -0.51 4.01 4.15 1fjnA13 GLY 39 HA3 0.02 0.03 0.15 -0.51 4.01 3.70